Nortriptyline_0a

Title:	Nortriptyline_0a
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285212
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C19H22N
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

42
Nortriptyline_0a
N	2.635100	-1.118484	-0.851860
C	-1.442386	1.444647	-1.561536
C	0.052638	1.150695	-1.664526
C	-2.289142	0.514319	-0.714501
C	0.760818	1.384251	-0.356509
C	-0.369256	-0.654266	0.507512
C	-1.812099	-0.430472	0.204352
C	0.495373	0.540860	0.728276
C	0.116058	-1.900148	0.598199
C	-3.667618	0.624310	-0.890460
C	1.640642	2.448134	-0.187502
C	-2.731077	-1.205446	0.920440
C	1.071427	0.808212	1.966241
C	1.512379	-2.304582	0.999963
C	-4.565360	-0.151830	-0.183310
C	2.235115	2.692737	1.042442
C	2.466182	-2.443767	-0.178862
C	-4.092695	-1.075752	0.734841
C	1.938841	1.879035	2.125219
C	3.509382	-1.120879	-2.050169
H	-1.861797	1.448387	-2.569054
H	-1.563159	2.463465	-1.181831
H	0.484751	1.790708	-2.434436
H	0.172403	0.115653	-2.014652
H	-0.557126	-2.718855	0.366459
H	-4.042090	1.343219	-1.610241
H	1.847552	3.104567	-1.024826
H	-2.360048	-1.902977	1.660434
H	0.826106	0.179878	2.813853
H	1.478034	-3.274311	1.497240
H	1.943781	-1.608484	1.720073
H	3.455532	-2.777112	0.132144
H	2.084656	-3.129985	-0.935003
H	-5.628555	-0.032623	-0.345358
H	2.910197	3.530314	1.159482
H	-4.778640	-1.683537	1.309652
H	2.374145	2.081494	3.094946
H	2.972767	-0.435870	-0.171408
H	4.505934	-1.444458	-1.761983
H	3.547424	-0.114581	-2.459235
H	3.094594	-1.806312	-2.784394
H	1.700981	-0.778936	-1.098334

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C17	1.495939
N1	C20	1.483347
N1	H42	1.024022
N1	H38	1.021272
C2	C3	1.527125
C2	C4	1.516567
C2	H22	1.093962
C2	H21	1.091335
C3	C5	1.505648
C3	H24	1.099201
C3	H23	1.090458
C4	C7	1.401603
C4	C10	1.394007
C5	C8	1.399474
C5	C11	1.390863
C6	C8	1.491525
C6	C7	1.491236
C6	C9	1.340140
C7	C12	1.399245
C8	C13	1.391356
C9	C14	1.508209
C9	H25	1.084971
C10	C15	1.381447
C10	H26	1.084041
C11	C16	1.387801
C11	H27	1.083895
C12	C18	1.380316
C12	H28	1.082499
C13	C19	1.387207
C13	H29	1.083251
C14	C17	1.522741
C14	H31	1.090513
C14	H30	1.090339
C15	C18	1.385657
C15	H34	1.082060
C16	C19	1.386469
C16	H35	1.082113
C17	H33	1.090049
C17	H32	1.089338
C18	H36	1.081818
C19	H37	1.082058
C20	H40	1.086930
C20	H41	1.086717
C20	H39	1.086679

Total SCF energy

	Value	Units
Total Energy	-791.84652532	Eh
Nuclear Repulsion	1539.22483610	Eh
Electronic Energy	-2331.07136142	Eh
One Electron Energy	-4108.28645732	Eh
Two Electron Energy	1777.21509589	Eh
Potential Energy	-1579.28521947	Eh
Kinetic Energy	787.43869416	Eh
Virial Ratio	2.00559768
Dispersion correction	-0.022311626	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.81766	-9.12491	3.69275
y	-5.70252	4.19271	-1.50980
z	-6.69019	5.45665	-1.23354
μ [Debye]			10.61410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-791.84652532	Eh
Final Single Point Energy	-791.87116107
Nuclear Repulsion	1539.2248361	Eh
Zero point vibrational energy	0.37269493	Eh
Dispersion correction	-0.022311626	Eh


Total enthalpy	-791.48021109	Eh
Final Gibbs free energy	-791.54156793	Eh

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